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- W2016521031 abstract "The B3LYP/3-21G* ab initio molecular orbital method from the Gaussian 94 computer program package was applied to study tricyclo[3,3,1,13,7]decane and tricyclo[3,3,1,13,7]decsilane molecules and their halogen derivatives (1,3,5,7-tetrahalotricyclo[3,3,1,13,7]decane and 1,3,5,7-tetrahalotricyclo[3,3,1,13,7]decsilane, C10H12X4, and Si10H12X4). The optimized structures of these compounds were obtained. Ionization potentials, HOMO and LUMO energies, energy gaps, heats of formation, atomization energies, and vibration frequencies were calculated. These calculations indicate that these molecules are stable and have Td symmetry. Tricyclo[3,3,1,13,7]decsilane and its halogen derivatives (Si10H12X4) are found to have higher conductivity than that of tricyclo[3,3,1,13,7]decane and its halogen derivatives (C10H12X4). 1,3,5,7-Tetraflourotricyclo[3,3,1,13,7]decane (C10H12F4) and 1,3,5,7-tetraflourotricyclo[3,3,1,13,7]decsilane (Si10H12F4) were found to be the easiest compounds to form and the most difficult to dissociate of all 1,3,5,7-tetrahalotricyclo[3,3,1,13,7]decane and 1,3,5,7-tetrahalotricyclo[3,3,1,13,7]decsilane compounds, respectively. ©1999 John Wiley & Sons, Inc. Int J Quant Chem 72: 189–198, 1999" @default.
- W2016521031 created "2016-06-24" @default.
- W2016521031 creator A5063019508 @default.
- W2016521031 date "1999-01-01" @default.
- W2016521031 modified "2023-09-23" @default.
- W2016521031 title "Density functional study of tricyclo[3,3,1,13,7]decane and tricyclo[3,3,1,13,7]decsilane and their halogen derivatives" @default.
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- W2016521031 doi "https://doi.org/10.1002/(sici)1097-461x(1999)72:3<189::aid-qua3>3.0.co;2-u" @default.
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